1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-methylphenyl)urea

C20H26N2O2 — CID 108877472

IUPAC1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCOc2ccc(C)cc2C(C)(C)C)cc1
InChIInChI=1S/C20H26N2O2/c1-14-6-9-16(10-7-14)22-19(23)21-13-24-18-11-8-15(2)12-17(18)20(3,4)5/h6-12H,13H2,1-5H3,(H2,21,22,23)
InChIKeyBSVGPUHNISQNFL-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.76
Rot. Bonds4

About 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-methylphenyl)urea

1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-methylphenyl)urea (PubChem CID 108877472) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-methylphenyl)urea
PubChem CID108877472
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCOc2ccc(C)cc2C(C)(C)C)cc1
InChIInChI=1S/C20H26N2O2/c1-14-6-9-16(10-7-14)22-19(23)21-13-24-18-11-8-15(2)12-17(18)20(3,4)5/h6-12H,13H2,1-5H3,(H2,21,22,23)
InChIKeyBSVGPUHNISQNFL-UHFFFAOYSA-N
XLogP4.76
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-fluorophenyl)urea
CID 108877565
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-phenylurea
CID 108877626
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea
CID 108877638
methyl 3-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]benzoate
CID 108877793
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(2-hydroxy-4-methylphenyl)urea
CID 108877751
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(2,6-difluorophenyl)urea
CID 108877630
1-(4-tert-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870775
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-hydroxy-2-methylphenyl)urea
CID 108877542
N-[2-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]ethyl]acetamide
CID 108877729
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea
CID 108877667
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-[3-(dimethylamino)propyl]urea
CID 108877652
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-[2-(3-methylphenyl)ethyl]urea
CID 108877810

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-methylphenyl)urea (CID 108877472) is 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NCOc2ccc(C)cc2C(C)(C)C)cc1.
What is the InChIKey of 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-methylphenyl)urea?
The InChIKey is BSVGPUHNISQNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-14-6-9-16(10-7-14)22-19(23)21-13-24-18-11-8-15(2)12-17(18)20(3,4)5/h6-12H,13H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-methylphenyl)urea?
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-methylphenyl)urea has a molecular weight of 326.44 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 108877472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).